benzyl(methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 464738
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1ccccc1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H31N3O2S/c1-16(2)11-12-23-19(13-21-20(23)26(24,25)17(3)4)15-22(5)14-18-9-7-6-8-10-18/h6-10,13,16-17H,11-12,14-15H2,1-5H3
• InChIKey: DRVOCOLYHABJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: benzyl(methyl){[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• Synonyms: N-benzyl-1-[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3436527
• LogD (pH = 7.4): 3.8645225
• Log P: 3.8775609
• Molar Refractivity: 107.8428 cm^3
• Polarizability: 42.589283 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.17
• LOG S: -1.86
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7